Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c(NC(C)=O)cc1Cl
InChiKey
XKLXSHKFDPEOPK-VMPITWQZSA-N
Route Content Hash
325b7be198530d7d0afa1a2d4990ebc40ffd5488643c646d7244326236e24197
Route Signature
fa3f0e945e83fd6150d376c284d1314e7048fc66195033a97ea3fc2229551300
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07qz00sd5idd9f8nvwtb",
"signature": "fa3f0e945e83fd6150d376c284d1314e7048fc66195033a97ea3fc2229551300",
"contentHash": "325b7be198530d7d0afa1a2d4990ebc40ffd5488643c646d7244326236e24197",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qz00sc5idd6bjz4zbp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06380",
"moleculeId": "diayio5r6wx8n3c1q0ulzyuj",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "diayio5r6wx8n3c1q0ulzyuj",
"inchikey": "XKLXSHKFDPEOPK-VMPITWQZSA-N",
"smiles": "COc1cc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c(NC(C)=O)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07r000se5iddkqwnd9w4",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "diayio5r6wx8n3c1q0ulzyuj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070196270A1;1090;485874\",\"rsmi\":\"O[C:8](/[CH:7]=[CH:6]/[c:5]1[cH:4][c:3]([O:2][CH3:1])[c:33]([Cl:34])[cH:32][c:27]1[NH:28][C:29]([CH3:30])=[O:31])=[O:9].[NH:10]1[CH2:11][CH:12]2[CH2:13][O:14][CH2:15][CH:16]([CH2:17]1)[N:18]2[CH2:19][c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1>>[CH3:1][O:2][c:3]1[cH:4][c:5](/[CH:6]=[CH:7]/[C:8](=[O:9])[N:10]2[CH2:11][CH:12]3[CH2:13][O:14][CH2:15][CH:16]([CH2:17]2)[N:18]3[CH2:19][c:20]2[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]2)[c:27]([NH:28][C:29]([CH3:30])=[O:31])[cH:32][c:33]1[Cl:34]\"}",
"molecule": {
"id": "diayio5r6wx8n3c1q0ulzyuj",
"inchikey": "XKLXSHKFDPEOPK-VMPITWQZSA-N",
"smiles": "COc1cc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c(NC(C)=O)cc1Cl"
},
"children": [
{
"id": "cmisc07r000sf5iddufylu0a2",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "blit0sex14jls2tt8uhq93ym",
"parentId": "cmisc07r000se5iddkqwnd9w4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070196270A1;0357;485822\",\"rsmi\":\"Cl[C:13]([CH3:14])=[O:15].[CH3:1][O:2][c:3]1[cH:4][c:5](/[CH:6]=[CH:7]/[C:8](=[O:9])[OH:10])[c:11]([NH2:12])[cH:16][c:17]1[Cl:18]>c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5](/[CH:6]=[CH:7]/[C:8](=[O:9])[OH:10])[c:11]([NH:12][C:13]([CH3:14])=[O:15])[cH:16][c:17]1[Cl:18]\"}",
"molecule": {
"id": "blit0sex14jls2tt8uhq93ym",
"inchikey": "HBHBHJQZCRTBTH-ONEGZZNKSA-N",
"smiles": "COc1cc(/C=C/C(=O)O)c(NC(C)=O)cc1Cl"
},
"children": [
{
"id": "cmisc07r000sh5idd9jo8eljd",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc07r000sf5iddufylu0a2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc07r000si5iddkycppm9w",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "fymak3s99f8v8hi7y2ej4yaq",
"parentId": "cmisc07r000sf5iddufylu0a2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070196270A1;0349;485821\",\"rsmi\":\"CC[O:10][C:8](/[CH:7]=[CH:6]/[c:5]1[cH:4][c:3]([O:2][CH3:1])[c:14]([Cl:15])[cH:13][c:11]1[NH2:12])=[O:9]>CCO.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5](/[CH:6]=[CH:7]/[C:8](=[O:9])[OH:10])[c:11]([NH2:12])[cH:13][c:14]1[Cl:15]\"}",
"molecule": {
"id": "fymak3s99f8v8hi7y2ej4yaq",
"inchikey": "MXUWXRFCWDMFIX-NSCUHMNNSA-N",
"smiles": "COc1cc(/C=C/C(=O)O)c(N)cc1Cl"
},
"children": [
{
"id": "cmisc07r000sk5idder1xfgii",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "dzcct32bk44ke2y74hkxlwmu",
"parentId": "cmisc07r000si5iddkycppm9w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dzcct32bk44ke2y74hkxlwmu",
"inchikey": "XKSJMRFBVFFEHQ-SNAWJCMRSA-N",
"smiles": "CCOC(=O)/C=C/c1cc(OC)c(Cl)cc1N"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07r000sg5iddb4ajpxl4",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "cs5rh28fme1tr4ua4qs71pl6",
"parentId": "cmisc07r000se5iddkqwnd9w4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070196270A1;1022;485866\",\"rsmi\":\"c1ccc(C[N:10]2[CH2:9][CH:8]3[N:7]([CH2:6][c:5]4[cH:4][cH:3][c:2]([F:1])[cH:17][cH:16]4)[CH:12]([CH2:11]2)[CH2:13][O:14][CH2:15]3)cc1>CC(=O)O.CCOC(C)=O.[Pd]>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH:8]3[CH2:9][NH:10][CH2:11][CH:12]2[CH2:13][O:14][CH2:15]3)[cH:16][cH:17]1\"}",
"molecule": {
"id": "cs5rh28fme1tr4ua4qs71pl6",
"inchikey": "HQUSDQFSOWQSEK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CN2C3CNCC2COC3)cc1"
},
"children": [
{
"id": "cmisc07r000sj5iddfj8kyk10",
"routeId": "cmisc07qz00sd5idd9f8nvwtb",
"moleculeId": "vtcpwif1r74ypdj4t04x44te",
"parentId": "cmisc07r000sg5iddb4ajpxl4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vtcpwif1r74ypdj4t04x44te",
"inchikey": "XSYMMAWAJUCOOJ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CN2C3COCC2CN(Cc2ccccc2)C3)cc1"
},
"children": []
}
]
}
]
}
}